19 methane dimerFrom Dataset: A24 data set: accurate CCSD(T)/CBS interaction energies with further correctionsDataset reference: Řezáč J., Hobza P., J. Chem. Theory Comput. 2013, 9, 2151−2155 Optimization level: CCSD(T)/CBS (MP2/CBS from aug-cc-pVTZ to aug-cc-pVQZ extrapolation, CCSD(T) correction calculated in aug-cc-pVDZ) Tags: dispersion Structure:
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C -0.000000000 0.000000000 1.819014570 H 0.512741150 0.888093730 1.454767430 H 0.512741150 -0.888093730 1.454767430 H -1.025482300 0.000000000 1.454767430 H 0.000000000 -0.000000000 2.907220720 C 0.000000000 -0.000000000 -1.819014570 H -0.000000000 0.000000000 -2.907220720 H -0.512741150 0.888093730 -1.454767430 H -0.512741150 -0.888093730 -1.454767430 H 1.025482300 -0.000000000 -1.454767430 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -0.533 | |
| core correlation/CBS ( ) | yes | 0.001 | |
| relativity/aug-cc-pVQZ-DK | yes | 0 | |
| CCSDT(Q) correction/6-31G**(0.25,0.15) | yes | -0.006 |